Thursday Afternoon
1D reactive transport with PHEEQCWEBMODWatershed modeling with reactions*
1D Solute Transport
TermsConcentration change with timeDispersion/diffusionAdvectionReactionNumerical issuesNumerical dispersionOscillationsField-Scale Examples
Concentration Profiles
Analytical and two finite-difference solutions
PHREEQC Transport Calculations
Advection
Dispersion
Reaction
1
2
3
4
5
6
n
1
2
3
4
5
6
n
1
2
3
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5
6
n
*
ADVECTION
AdvectionReactionsTRANSPORT
AdvectionDispersionReactionsStagnant zonesHeat transport Multicomponent diffusionInterlayer diffusion in clayArsenic in the Central Oklahoma Aquifer
Arsenic mostly in confined part of aquiferArsenic associated with high pHFlow: UnconfinedConfinedUnconfined*
Geochemical Reactions
Brine initially fills the aquiferCalcite and dolomite equilibriumCation exchange 2NaX + Ca+2 = CaX2 + 2Na+2NaX + Mg+2 = MgX2 + 2Na+Surface complexationHfo-HAsO4- + OH- = HfoOH + HAsO4-2
*
ADVECTION
Cells are numbered from 1 to N.Index numbers (of SOLUTION, EQUILIBRIUM_PHASES, etc) are used to define the solution and reactants in each cellSOLUTION 0 (or N+1) enters the columnWater is shifted from one cell to the nextADVECTION
Number of cellsNumber of shiftsIf kineticstime stepADVECTION
Output fileCells to printShifts to printSelected-output fileCells to printShifts to printUse Range of Numbers
ADVECTION 1. Exercise
Oklahoma transport simulation
PhreeqcI and Excel (with SELECTED_OUTPUT)
2. Phreeqc for Windows and USER_GRAPH
(3. Phreeqcpp in ChartPhreeqc directory also will plot with USER_GRAPH, but is not interactive.)
ADVECTION 1. Exercise
Oklahoma transport simulation
Use the aqueous model and sorption model for arsenic from Dzombak and Morel, 1990 (Cut and paste from PowerPoint)
SURFACE_MASTER_SPECIES
Surf SurfOH
SURFACE_SPECIES
SurfOH = SurfOH
log_k 0.0
SurfOH + H+ = SurfOH2+
log_k 7.29
SurfOH = SurfO- + H+
log_k -8.93
SurfOH + AsO4-3 + 3H+ = SurfH2AsO4 + H2O
log_k 29.31
SurfOH + AsO4-3 + 2H+ = SurfHAsO4- + H2O
log_k 23.51
SurfOH + AsO4-3 = SurfOHAsO4-3
log_k 10.58
SOLUTION_MASTER_SPECIES
As H3AsO4 -1.0 74.9216 74.9216
SOLUTION_SPECIES
#H3AsO4 primary master species
H3AsO4 = H3AsO4
log_k 0.0
#H2AsO4-
H3AsO4 = AsO4-3 + 3H+
log_k -20.7
#HAsO4-2
H+ + AsO4-3 = HAsO4-2
log_k 11.50
#AsO4-3
2H+ + AsO4-3 = H2AsO4-
log_k 18.46
ADVECTION 1. ExerciseContinued
2. Initial conditions for cells 1-100:
a. Define SOLUTION 1 with the brine composition. (It is possible to cut and paste into PhreeqcI or Phreeqc for Windows).
b. Define EQUILIBRIUM_PHASES 1-100 with 0.1 mol calcite and 1.6 mol dolomite.
c. React solution 1 with equilibirum phases 1 (USE) and SAVE resultomg solution in cells 1-100.
d. Define EXCHANGE 1-100 to have 1 mol of exchanger X and to be in equilibrium with solution 1.
e. Define SURFACE 1-100 to have 0.07 mol of surface complexation sites (Hfo), 600 m^2/g specific surface area, 30 grams of sorbent, and to be in equilibrium with solution 1.
SolutionsSeawaterSOLUTION_SPREAD-units ppmDescriptionNumberTemppHpeCaMgNaKAlkalinityClS(6)Feas HCO3Seawater8.228.45412.31291.810768399.1141.6821935327120.002Ok ground WaterSOLUTION_SPREAD-units mg/LDescriptionNumberTemppHO(0)CaMgNaKAlkalinityClS(6)N(5)N(-3)BaSrPas CaCO3as Nas NRainwater254.50.3840.0430.1410.0360.2361.30.2370.2080.0003City of Jones 13N-01W-34 CAB17.57.44.14221121.5196128.10.490.330.23SOLUTION_SPREAD-units mol/kgwDescriptionNumberTemppHpeCaMgNaClCSAsO2(g) -0.7chargeuMol/kgwbrine255.71340.46550.16095.4026.6420.003960.0047250.05SOLUTION_SPREAD-units mol/kgwDescriptionNumberTemppHpeCaMgNaClCSO2(g) -0.7charge20xRainwater254.640.1920.0360.1230.1340.0110.235CharlestonSOLUTION_SPREAD-units mg/LDescriptionNumberTemppHO(0)CaMgNaKAlkalinityClS(6)SiBSras CaCO3ug/lug/lRecovered water617.4610.312.63.5330122912807519Background1122.556.992126160041747180028040Treated injection water22227.8202.3182.43223337.6Florida, Flowpath IISOLUTION_SPREAD-units mg/LDescriptionNumberTemppHO(0)CaMgNaKAlkalinityClS(6)SiSrS(-2)as H2S1.1124.77.760388.140.8143.96.912130.08102.4431.57.45010052122.9176.11434021241.922.6627.27.4801147926517177.54121801915.32.6Potomac EstuarySOLUTION_SPREAD-units mmol/LDescriptionNumberTemppHO(0)CaMgNaKAlkalinityClS(6)FeS(-2)N(-3)DOCmeq/LV6, 1 cm1207.2304.725.32165.96.4257100.00910.3510V6, 5 cm5207.4504.422.21905.3242230.50.0053.42.2711V26D, 1 cm1156.9901.80.70.50.15.40.50.620.0050.36V26D, 3 cm3157.0602.40.80.60.28.30.50.040.481.47V28, 1 cm7.021.80.80.80.26.80.60.0330.7V28, 36 cm7.143.11.410.524.90.80.4317.8Cape CodSOLUTION_SPREAD-units umol/LDescriptionNumberTemppHO(0)CaMgNaKC(4)ClS(6)FeMnPBackground145.625029312001028140860.642.3343 6/18/966.4804832352202272125915932965719.4105Sierra SpringSOLUTION_SPREAD-units mmol/LDescriptionNumberTemppHO(0)CaMgNaKAlkalinityClS(6)SiEphemeral Spring6.20.0780.0290.1340.0280.3280.0140.010.273Perennial Spring6.80.260.0710.2590.040.8950.030.0250.41Norman, OKSOLUTION_SPREAD-units mg/LDescriptiontemppHO(0)CaMgNaKAlkalinityClS(6)BrSiFe(2)MnSrBaN(5)N(-3)DOCas HCO3as NO3as NH4MLSNPD -616.67.010.0416652.691.82.5626180.98113.60.79318.600.131.941.060.140.052.12.9MLS38-6ND6.780.1151423260614.426421026.60.17.53635.9019.300.909.877.123.4815.0158.7MadisonSOLUTION_SPREAD-units mmol/kgwDescriptiontemppHO(0)CaMgNaKC(4)ClS(6)S(-2)Fe(2)Carbon-13SO4-Sulfur-34H2S-Sulfur-34Carbon-14Recharge9.97.51.21.010.020.024.30.020.1600.001-79.7-52.3Mysse flowing well636.6111.284.5431.892.546.8717.8519.860.260.0004-2.316.3-22.10.8Tar CreekSOLUTION_SPREAD-units mg/LDescriptiontemppHpeCaMgNaKAlkalinityClSAlCdCuFePbMnZnAdmiralty16155.73.4490250896.52602832001.40.013000.045.3150SW site 81730311.1420110463.60821003.70.0020.008540.145.2100CarbonpHm_CO2m_HCO3-m_CO3-249.96E-044.47E-062.15E-1259.57E-044.28E-052.04E-1066.89E-043.11E-041.52E-0871.80E-048.20E-044.12E-0782.13E-059.74E-044.92E-0692.08E-069.50E-044.83E-05101.42E-076.57E-043.43E-04113.29E-091.54E-048.46E-04123.31E-111.61E-059.84E-04pHCm_CO2m_HCO3-m_CO3-266.34E-034.34E-032.00E-031.04E-0772.43E-034.34E-042.00E-031.04E-0682.03E-034.29E-051.98E-031.03E-0591.90E-033.90E-061.80E-039.43E-05101.41E-031.98E-079.18E-044.89E-04115.19E-041.77E-098.22E-054.37E-04Carbon000000000000000000000000000m_CO2m_HCO3-m_CO3-2000000000000000000000000000peRedox000000000000000000000000Cm_CO2m_HCO3-m_CO3-2000000000000000000000000UsefulMinData in mmmo/kgwSolutionFe(2)Fe(3)S(6)S(-2)PyriteGoethite10.740.2611.00E-64-929.721NA11.00E-64-92NA3NA111.00E-64NA10.340.740.261NANA9.750.840.16NA1.00E+00-289.561111.00E-68-9810.3SWMixUseful MineralsCarbonatesPhosphatesCO2(g)CO2HydroxyapatiteCa5(PO4)3OHCalciteCaCO3VivianiteFe3(PO4)2DolomiteCaMgCO3OxyhydroxidesSideriteFeCO3Fe(OH)3(a)Fe(OH)3RhodochrositeMnCO3GoethiteFeOOHSulfatesGibbsiteAl(OH)3GypsumCaSO4BirnessiteMnO2CelestiteSrSO4ManganiteMn(OH)3BariteBaSO4AluminosilicatesSulfidesSilica gelSiO2-2H2OFeS(a)FeSSilica glassSiO2-H2OMackinawiteFeSChalcedonySiO2KaoliniteAl2Si2O5(OH)RedoxEnvfrac_swCalcite_dis_mmolDolomite_dis_mmol0.00E+000.00E+000.00E+002.00E-01-4.74E-011.68E-014.00E-01-6.43E-012.54E-016.00E-01-5.98E-012.49E-018.00E-01-3.77E-011.62E-011.00E+000.00E+000.00E+00RedoxEnv000.20.20.40.40.60.60.80.811CALCITEDOLOMITEFRACTION OF SEAWATERMMOL DISSOLVED00-0.473520.1681-0.64250.25353-0.597830.24851-0.376520.1616500SO4ReducepHH2MethanicSulfidicPost-oxicOxic00.00E+003.30E+005.05E+002.03E+012.08E+011-1.00E+002.30E+003.93E+001.93E+011.98E+012-2.00E+001.30E+002.77E+001.83E+011.88E+013-3.00E+002.99E-011.56E+001.73E+011.78E+014-4.00E+00-7.01E-013.13E-011.63E+011.68E+015-5.00E+00-1.70E+00-9.36E-011.53E+011.58E+016-6.00E+00-2.72E+00-2.18E+001.43E+011.48E+017-7.00E+00-3.79E+00-3.39E+001.33E+011.38E+018-8.00E+00-4.91E+00-4.55E+001.23E+011.28E+019-9.00E+00-6.04E+00-5.68E+001.13E+011.18E+0110-1.00E+01-7.18E+00-6.80E+001.03E+011.08E+0111-1.10E+01-8.39E+00-7.93E+009.28E+009.78E+0012-1.20E+01-9.64E+00-9.05E+008.28E+008.78E+0013-1.30E+01-1.09E+01-1.01E+017.28E+007.78E+0014-1.40E+01-1.22E+01-1.12E+016.29E+006.79E+0000.00E+001-1.00E+002-2.00E+003-3.00E+004-4.00E+005-5.00E+006-6.00E+007-7.00E+008-8.00E+009-9.00E+0010-1.00E+0111-1.10E+0112-1.20E+0113-1.30E+0114-1.40E+0103.30E+0012.30E+0021.30E+0032.99E-014-7.01E-015-1.70E+006-2.72E+007-3.79E+008-4.91E+009-6.04E+0010-7.18E+0011-8.39E+0012-9.64E+0013-1.09E+0114-1.22E+0105.05E+0013.93E+0022.77E+0031.56E+0043.13E-015-9.36E-016-2.18E+007-3.39E+008-4.55E+009-5.68E+0010-6.80E+0011-7.93E+0012-9.05E+0013-1.01E+0114-1.12E+0102.03E+0111.93E+0121.83E+0131.73E+0141.63E+0151.53E+0161.43E+0171.33E+0181.23E+0191.13E+01101.03E+01119.28E+00128.28E+00137.28E+00146.29E+0002.08E+0111.98E+0121.88E+0131.78E+0141.68E+0151.58E+0161.48E+0171.38E+0181.28E+0191.18E+01101.08E+01119.78E+00128.78E+00137.78E+00146.79E+00SO4Reduce0000011111222223333344444555556666677777888889999910101010101111111111121212121213131313131414141414H2MethanicSulfidicPost-oxicOxicpHpe03.30135.05420.28520.785-12.2993.929419.2819.78-21.29882.774918.2818.78-30.298771.55817.2817.78-4-0.701450.3128416.2816.78-5-1.7036-0.9360815.2815.78-6-2.7214-2.180514.2814.78-7-3.7943-3.393813.2813.78-8-4.91-4.547312.2812.78-9-6.0365-5.676211.2811.78-10-7.182-6.801610.2810.78-11-8.3865-7.92689.289.78-12-9.6361-9.05018.288.78-13-10.911-10.1387.28057.7805-14-12.21-11.1556.28616.7861Sheet1reactionO(0)C(4)C(-4)Fe(3)Fe(2)S(6)S(-2)mackinawited_mackinawite04.05E-041.09E-030.00E+000.00E+000.00E+001.46E-020.00E+000.00E+000.00E+001.00E-041.65E-041.19E-030.00E+002.57E-084.45E-181.46E-020.00E+000.00E+000.00E+002.00E-040.00E+001.29E-032.42E-392.52E-085.09E-051.46E-029.39E-360.00E+000.00E+001.00E-020.00E+001.11E-025.97E-133.58E-082.02E-031.02E-022.31E-104.46E-034.46E-032.00E-020.00E+002.11E-021.75E-123.38E-083.63E-035.56E-031.93E-109.06E-039.06E-033.00E-020.00E+003.11E-021.16E-113.38E-085.52E-039.98E-041.60E-101.36E-021.36E-024.00E-020.00E+003.83E-022.72E-035.82E-081.44E-026.76E-133.41E-111.46E-021.46E-025.00E-020.00E+004.37E-027.34E-035.60E-081.86E-022.34E-132.89E-111.46E-021.46E-02Sheet10000000000000000000000000000000000000000000000000000000000000000O(0)C(4)C(-4)Fe(3)Fe(2)S(6)S(-2)mackinawiteCH2O REACTED, IN MOLESMOLES0000000000000000000000000000000000000000000000000000000000000000SOLUTION_SPREAD-units mol/kgwDescriptionNumberTemppHpeCaMgNaClCSAsO2(g) -0.7chargeuMol/kgwbrine1255.71340.46550.16095.4026.6420.003960.0047250.05SOLUTION_SPREAD-units mol/kgwDescriptionNumberTemppHpeCaMgNaClCSO2(g) -0.7charge20xRainwater0254.640.1920.0360.1230.1340.0110.235solnpHClNaCaAsm_Hfo_wOH2+m_NaXm_CaX2m_MgX2Calcited_CalciteDolomited_Dolomite19.321750.000134010.0117530.0000131870.00000183220.00862530.767840.0791310.0369840.071892-0.00161551.5798-0.0004752529.218020.000134010.0158090.0000138920.000001220.00870080.837850.0552760.0258340.082082-0.000577121.584-0.0005064638.464780.000134010.0309990.0000385610.00000007380.0102840.850880.0508360.0237590.08441-0.00167771.586-0.001480447.319310.0001340.0896590.000285160.00000000230.01510.867620.0451090.0210830.08744-0.00375121.5887-0.003339256.205820.000133850.312830.00309930.00000000060.0275640.89150.0365750.0170940.091983-0.00801721.5927-0.007319265.34966.6425.4020.464280.000000050.0629290.935460.0219890.0102770.1-01.6075.34966.6425.4020.464280.000000050.0629290.935460.0219890.0102770.1-01.6085.34966.6425.4020.464280.000000050.0629290.935460.0219890.0102770.1-01.6095.34966.6425.4020.464280.000000050.0629290.935460.0219890.0102770.1-01.60105.34966.6425.4020.464280.000000050.0629290.935460.0219890.0102770.1-01.60ADVECTION 1. ExerciseContinued
3. Define infilling solution 0:
a. Define the evaporated rainwater as SOLUTION 0.
b. React solution 0 with EQUILIBRIUM_PHASES 0 that has calcite, dolomite, and pCO2= 10^-1.5. SAVE resulting solution as solution 0.
*
# Exercise T1
SURFACE_MASTER_SPECIES
Surf SurfOH
SURFACE_SPECIES
SurfOH = SurfOH
log_k 0.0
SurfOH + H+ = SurfOH2+
log_k 7.29
SurfOH = SurfO- + H+
log_k -8.93
SurfOH + AsO4-3 + 3H+ = SurfH2AsO4 + H2O
log_k 29.31
SurfOH + AsO4-3 + 2H+ = SurfHAsO4- + H2O
log_k 23.51
SurfOH + AsO4-3 = SurfOHAsO4-3
log_k 10.58
SOLUTION_MASTER_SPECIES
As H3AsO4 -1.0 74.9216 74.9216
SOLUTION_SPECIES
#H3AsO4 primary master species
H3AsO4 = H3AsO4
log_k 0.0
#H2AsO4- 482
H3AsO4 = AsO4-3 + 3H+
log_k -20.7
#HAsO4-2 483
H+ + AsO4-3 = HAsO4-2
log_k 11.50
#AsO4-3 484
2H+ + AsO4-3 = H2AsO4-
log_k 18.46
#
# Define brine
#
SOLUTION_SPREAD
-units mol/kgw
Description NumberTemp pH pe Ca Mg Na Cl C S As
O2(g) -0.7 charge uMol/kgw
brine 1255.71340.46550.16095.4026.6420.003960.0047250.05
#
# Define equilibrium_phases 1-10
#
EQUILIBRIUM_PHASES 1-10
Dolomite 0.0 1.6
Calcite 0.0 0.1
END
#
# Equilibrate brine with calcite and dolomite
# Save solutions 1-10
#
USE solution 1
USE equilibrium_phases 1
SAVE solution 1-10
END
#
# Define initial exchange and surface 1-10
#
TITLE Initial exchange and surface
EXCHANGE 1-10
X 1
-equilibrate with solution 1
SURFACE 1-10
-equilibrate with solution 1
Surf 0.07 600 30
END
#
# Define 20xRainwater
#
SOLUTION_SPREAD
-units mmol/kgw
Description NumberTemp pH pe Ca Mg Na Cl C S
O2(g) -0.7 charge
20xRainwater0254.640.1920.0360.1230.1340.0110.235
#
# Equilibrate rainwater with calcite, dolomite, CO2
# Save as solution 0
#
EQUILIBRIUM_PHASES 0
Dolomite 0.0 1.6
Calcite 0.0 0.1
CO2(g) -1.5 10.
SAVE solution 0
END
#
# Advect reacted rainwater through column
# 5 shifts
#
SELECTED_OUTPUT
-reset false
-file t1.sel
-solution
-pH
-alkalinity
-mol NaX CaX2 MgX2
-tot Cl Na Ca Mg
USER_PUNCH
-headings As(ug/L)
-start
10 PUNCH TOT("As")*1e6*74.92
-end
ADVECTION
-cells 10
-shifts 5
-print_frequency 5
-punch_frequency 5
-warnings true
END
SolutionsSeawaterSOLUTION_SPREAD-units ppmDescriptionNumberTemppHpeCaMgNaKAlkalinityClS(6)Feas HCO3Seawater8.228.45412.31291.810768399.1141.6821935327120.002Ok ground WaterSOLUTION_SPREAD-units mg/LDescriptionNumberTemppHO(0)CaMgNaKAlkalinityClS(6)N(5)N(-3)BaSrPas CaCO3as Nas NRainwater254.50.3840.0430.1410.0360.2361.30.2370.2080.0003City of Jones 13N-01W-34 CAB17.57.44.14221121.5196128.10.490.330.23SOLUTION_SPREAD-units mol/kgwDescriptionNumberTemppHpeCaMgNaClCSAsO2(g) -0.7chargeuMol/kgwbrine255.71340.46550.16095.4026.6420.003960.0047250.05SOLUTION_SPREAD-units mol/kgwDescriptionNumberTemppHpeCaMgNaClCSO2(g) -0.7charge20xRainwater254.640.1920.0360.1230.1340.0110.235CharlestonSOLUTION_SPREAD-units mg/LDescriptionNumberTemppHO(0)CaMgNaKAlkalinityClS(6)SiBSras CaCO3ug/lug/lRecovered water617.4610.312.63.5330122912807519Background1122.556.992126160041747180028040Treated injection water22227.8202.3182.43223337.6Florida, Flowpath IISOLUTION_SPREAD-units mg/LDescriptionNumberTemppHO(0)CaMgNaKAlkalinityClS(6)SiSrS(-2)as H2S1.1124.77.760388.140.8143.96.912130.08102.4431.57.45010052122.9176.11434021241.922.6627.27.4801147926517177.54121801915.32.6Potomac EstuarySOLUTION_SPREAD-units mmol/LDescriptionNumberTemppHO(0)CaMgNaKAlkalinityClS(6)FeS(-2)N(-3)DOCmeq/LV6, 1 cm1207.2304.725.32165.96.4257100.00910.3510V6, 5 cm5207.4504.422.21905.3242230.50.0053.42.2711V26D, 1 cm1156.9901.80.70.50.15.40.50.620.0050.36V26D, 3 cm3157.0602.40.80.60.28.30.50.040.481.47V28, 1 cm7.021.80.80.80.26.80.60.0330.7V28, 36 cm7.143.11.410.524.90.80.4317.8Cape CodSOLUTION_SPREAD-units umol/LDescriptionNumberTemppHO(0)CaMgNaKC(4)ClS(6)FeMnPBackground145.625029312001028140860.642.3343 6/18/966.4804832352202272125915932965719.4105Sierra SpringSOLUTION_SPREAD-units mmol/LDescriptionNumberTemppHO(0)CaMgNaKAlkalinityClS(6)SiEphemeral Spring6.20.0780.0290.1340.0280.3280.0140.010.273Perennial Spring6.80.260.0710.2590.040.8950.030.0250.41Norman, OKSOLUTION_SPREAD-units mg/LDescriptiontemppHO(0)CaMgNaKAlkalinityClS(6)BrSiFe(2)MnSrBaN(5)N(-3)DOCas HCO3as NO3as NH4MLSNPD -616.67.010.0416652.691.82.5626180.98113.60.79318.600.131.941.060.140.052.12.9MLS38-6ND6.780.1151423260614.426421026.60.17.53635.9019.300.909.877.123.4815.0158.7MadisonSOLUTION_SPREAD-units mmol/kgwDescriptiontemppHO(0)CaMgNaKC(4)ClS(6)S(-2)Fe(2)Carbon-13SO4-Sulfur-34H2S-Sulfur-34Carbon-14Recharge9.97.51.21.010.020.024.30.020.1600.001-79.7-52.3Mysse flowing well636.6111.284.5431.892.546.8717.8519.860.260.0004-2.316.3-22.10.8Tar CreekSOLUTION_SPREAD-units mg/LDescriptiontemppHpeCaMgNaKAlkalinityClSAlCdCuFePbMnZnAdmiralty16155.73.4490250896.52602832001.40.013000.045.3150SW site 81730311.1420110463.60821003.70.0020.008540.145.2100CarbonpHm_CO2m_HCO3-m_CO3-249.96E-044.47E-062.15E-1259.57E-044.28E-052.04E-1066.89E-043.11E-041.52E-0871.80E-048.20E-044.12E-0782.13E-059.74E-044.92E-0692.08E-069.50E-044.83E-05101.42E-076.57E-043.43E-04113.29E-091.54E-048.46E-04123.31E-111.61E-059.84E-04pHCm_CO2m_HCO3-m_CO3-266.34E-034.34E-032.00E-031.04E-0772.43E-034.34E-042.00E-031.04E-0682.03E-034.29E-051.98E-031.03E-0591.90E-033.90E-061.80E-039.43E-05101.41E-031.98E-079.18E-044.89E-04115.19E-041.77E-098.22E-054.37E-04Carbon000000000000000000000000000m_CO2m_HCO3-m_CO3-2000000000000000000000000000peRedox000000000000000000000000Cm_CO2m_HCO3-m_CO3-2000000000000000000000000UsefulMinData in mmmo/kgwSolutionFe(2)Fe(3)S(6)S(-2)PyriteGoethite10.740.2611.00E-64-929.721NA11.00E-64-92NA3NA111.00E-64NA10.340.740.261NANA9.750.840.16NA1.00E+00-289.561111.00E-68-9810.3SWMixUseful MineralsCarbonatesPhosphatesCO2(g)CO2HydroxyapatiteCa5(PO4)3OHCalciteCaCO3VivianiteFe3(PO4)2DolomiteCaMgCO3OxyhydroxidesSideriteFeCO3Fe(OH)3(a)Fe(OH)3RhodochrositeMnCO3GoethiteFeOOHSulfatesGibbsiteAl(OH)3GypsumCaSO4BirnessiteMnO2CelestiteSrSO4ManganiteMn(OH)3BariteBaSO4AluminosilicatesSulfidesSilica gelSiO2-2H2OFeS(a)FeSSilica glassSiO2-H2OMackinawiteFeSChalcedonySiO2KaoliniteAl2Si2O5(OH)RedoxEnvfrac_swCalcite_dis_mmolDolomite_dis_mmol0.00E+000.00E+000.00E+002.00E-01-4.74E-011.68E-014.00E-01-6.43E-012.54E-016.00E-01-5.98E-012.49E-018.00E-01-3.77E-011.62E-011.00E+000.00E+000.00E+00RedoxEnv000.20.20.40.40.60.60.80.811CALCITEDOLOMITEFRACTION OF SEAWATERMMOL DISSOLVED00-0.473520.1681-0.64250.25353-0.597830.24851-0.376520.1616500SO4ReducepHH2MethanicSulfidicPost-oxicOxic00.00E+003.30E+005.05E+002.03E+012.08E+011-1.00E+002.30E+003.93E+001.93E+011.98E+012-2.00E+001.30E+002.77E+001.83E+011.88E+013-3.00E+002.99E-011.56E+001.73E+011.78E+014-4.00E+00-7.01E-013.13E-011.63E+011.68E+015-5.00E+00-1.70E+00-9.36E-011.53E+011.58E+016-6.00E+00-2.72E+00-2.18E+001.43E+011.48E+017-7.00E+00-3.79E+00-3.39E+001.33E+011.38E+018-8.00E+00-4.91E+00-4.55E+001.23E+011.28E+019-9.00E+00-6.04E+00-5.68E+001.13E+011.18E+0110-1.00E+01-7.18E+00-6.80E+001.03E+011.08E+0111-1.10E+01-8.39E+00-7.93E+009.28E+009.78E+0012-1.20E+01-9.64E+00-9.05E+008.28E+008.78E+0013-1.30E+01-1.09E+01-1.01E+017.28E+007.78E+0014-1.40E+01-1.22E+01-1.12E+016.29E+006.79E+0000.00E+001-1.00E+002-2.00E+003-3.00E+004-4.00E+005-5.00E+006-6.00E+007-7.00E+008-8.00E+009-9.00E+0010-1.00E+0111-1.10E+0112-1.20E+0113-1.30E+0114-1.40E+0103.30E+0012.30E+0021.30E+0032.99E-014-7.01E-015-1.70E+006-2.72E+007-3.79E+008-4.91E+009-6.04E+0010-7.18E+0011-8.39E+0012-9.64E+0013-1.09E+0114-1.22E+0105.05E+0013.93E+0022.77E+0031.56E+0043.13E-015-9.36E-016-2.18E+007-3.39E+008-4.55E+009-5.68E+0010-6.80E+0011-7.93E+0012-9.05E+0013-1.01E+0114-1.12E+0102.03E+0111.93E+0121.83E+0131.73E+0141.63E+0151.53E+0161.43E+0171.33E+0181.23E+0191.13E+01101.03E+01119.28E+00128.28E+00137.28E+00146.29E+0002.08E+0111.98E+0121.88E+0131.78E+0141.68E+0151.58E+0161.48E+0171.38E+0181.28E+0191.18E+01101.08E+01119.78E+00128.78E+00137.78E+00146.79E+00SO4Reduce0000011111222223333344444555556666677777888889999910101010101111111111121212121213131313131414141414H2MethanicSulfidicPost-oxicOxicpHpe03.30135.05420.28520.785-12.2993.929419.2819.78-21.29882.774918.2818.78-30.298771.55817.2817.78-4-0.701450.3128416.2816.78-5-1.7036-0.9360815.2815.78-6-2.7214-2.180514.2814.78-7-3.7943-3.393813.2813.78-8-4.91-4.547312.2812.78-9-6.0365-5.676211.2811.78-10-7.182-6.801610.2810.78-11-8.3865-7.92689.289.78-12-9.6361-9.05018.288.78-13-10.911-10.1387.28057.7805-14-12.21-11.1556.28616.7861Sheet1reactionO(0)C(4)C(-4)Fe(3)Fe(2)S(6)S(-2)mackinawited_mackinawite04.05E-041.09E-030.00E+000.00E+000.00E+001.46E-020.00E+000.00E+000.00E+001.00E-041.65E-041.19E-030.00E+002.57E-084.45E-181.46E-020.00E+000.00E+000.00E+002.00E-040.00E+001.29E-032.42E-392.52E-085.09E-051.46E-029.39E-360.00E+000.00E+001.00E-020.00E+001.11E-025.97E-133.58E-082.02E-031.02E-022.31E-104.46E-034.46E-032.00E-020.00E+002.11E-021.75E-123.38E-083.63E-035.56E-031.93E-109.06E-039.06E-033.00E-020.00E+003.11E-021.16E-113.38E-085.52E-039.98E-041.60E-101.36E-021.36E-024.00E-020.00E+003.83E-022.72E-035.82E-081.44E-026.76E-133.41E-111.46E-021.46E-025.00E-020.00E+004.37E-027.34E-035.60E-081.86E-022.34E-132.89E-111.46E-021.46E-02Sheet10000000000000000000000000000000000000000000000000000000000000000O(0)C(4)C(-4)Fe(3)Fe(2)S(6)S(-2)mackinawiteCH2O REACTED, IN MOLESMOLES0000000000000000000000000000000000000000000000000000000000000000SOLUTION_SPREAD-units mol/kgwDescriptionNumberTemppHpeCaMgNaClCSAsO2(g) -0.7chargeuMol/kgwbrine1255.71340.46550.16095.4026.6420.003960.0047250.05SOLUTION_SPREAD-units mmol/kgwDescriptionNumberTemppHpeCaMgNaClCSO2(g) -0.7charge20xRainwater0254.640.1920.0360.1230.1340.0110.235solnpHClNaCaAsm_Hfo_wOH2+m_NaXm_CaX2m_MgX2Calcited_CalciteDolomited_Dolomite19.321750.000134010.0117530.0000131870.00000183220.00862530.767840.0791310.0369840.071892-0.00161551.5798-0.0004752529.218020.000134010.0158090.0000138920.000001220.00870080.837850.0552760.0258340.082082-0.000577121.584-0.0005064638.464780.000134010.0309990.0000385610.00000007380.0102840.850880.0508360.0237590.08441-0.00167771.586-0.001480447.319310.0001340.0896590.000285160.00000000230.01510.867620.0451090.0210830.08744-0.00375121.5887-0.003339256.205820.000133850.312830.00309930.00000000060.0275640.89150.0365750.0170940.091983-0.00801721.5927-0.007319265.34966.6425.4020.464280.000000050.0629290.935460.0219890.0102770.1-01.6075.34966.6425.4020.464280.000000050.0629290.935460.0219890.0102770.1-01.6085.34966.6425.4020.464280.000000050.0629290.935460.0219890.0102770.1-01.6095.34966.6425.4020.464280.000000050.0629290.935460.0219890.0102770.1-01.60105.34966.6425.4020.464280.000000050.0629290.935460.0219890.0102770.1-01.60ADVECTION 1. ExerciseContinued
4. Define advection calculation
a. Use ADVECTION data block:
100 cells
75 shifts
print_frequency 75
punch_frequency 75
b. SELECTED_OUTPUT
pH, Cl, Na, Ca, NaX, CaX2 (mol/kgw)
c. USER_PUNCH
As (ug/kgw) (gram formula mass is 75 g/mol)
*
# Exercise T1
SURFACE_MASTER_SPECIES
Surf SurfOH
SURFACE_SPECIES
SurfOH = SurfOH
log_k 0.0
SurfOH + H+ = SurfOH2+
log_k 7.29
SurfOH = SurfO- + H+
log_k -8.93
SurfOH + AsO4-3 + 3H+ = SurfH2AsO4 + H2O
log_k 29.31
SurfOH + AsO4-3 + 2H+ = SurfHAsO4- + H2O
log_k 23.51
SurfOH + AsO4-3 = SurfOHAsO4-3
log_k 10.58
SOLUTION_MASTER_SPECIES
As H3AsO4 -1.0 74.9216 74.9216
SOLUTION_SPECIES
#H3AsO4 primary master species
H3AsO4 = H3AsO4
log_k 0.0
#H2AsO4- 482
H3AsO4 = AsO4-3 + 3H+
log_k -20.7
#HAsO4-2 483
H+ + AsO4-3 = HAsO4-2
log_k 11.50
#AsO4-3 484
2H+ + AsO4-3 = H2AsO4-
log_k 18.46
#
# Define brine
#
SOLUTION_SPREAD
-units mol/kgw
Description NumberTemp pH pe Ca Mg Na Cl C S As
O2(g) -0.7 charge uMol/kgw
brine 1255.71340.46550.16095.4026.6420.003960.0047250.05
#
# Define equilibrium_phases 1-10
#
EQUILIBRIUM_PHASES 1-10
Dolomite 0.0 1.6
Calcite 0.0 0.1
END
#
# Equilibrate brine with calcite and dolomite
# Save solutions 1-10
#
USE solution 1
USE equilibrium_phases 1
SAVE solution 1-10
END
#
# Define initial exchange and surface 1-10
#
TITLE Initial exchange and surface
EXCHANGE 1-10
X 1
-equilibrate with solution 1
SURFACE 1-10
-equilibrate with solution 1
Surf 0.07 600 30
END
#
# Define 20xRainwater
#
SOLUTION_SPREAD
-units mmol/kgw
Description NumberTemp pH pe Ca Mg Na Cl C S
O2(g) -0.7 charge
20xRainwater0254.640.1920.0360.1230.1340.0110.235
#
# Equilibrate rainwater with calcite, dolomite, CO2
# Save as solution 0
#
EQUILIBRIUM_PHASES 0
Dolomite 0.0 1.6
Calcite 0.0 0.1
CO2(g) -1.5 10.
SAVE solution 0
END
#
# Advect reacted rainwater through column
# 5 shifts
#
SELECTED_OUTPUT
-reset false
-file t1.sel
-solution
-pH
-alkalinity
-mol NaX CaX2 MgX2
-tot Cl Na Ca Mg
USER_PUNCH
-headings As(ug/L)
-start
10 PUNCH TOT("As")*1e6*74.92
-end
ADVECTION
-cells 10
-shifts 5
-print_frequency 5
-punch_frequency 5
-warnings true
END
Plot Advection Results
EitherImport selected output file into ExcelOr
Copy input file into Phreeqc for Windows and add USER_GRAPH (next page)USER_GRAPH
USER_GRAPH
-headings Cell_number Cl Na Ca NaX CaX2 As(ug/L) pH
-axis_titles "Cell_number "Log Concentration" "pH" # x-axis, y-axis, sy-axis
-chart_title "Oklahoma Advection"
-connect_simulations true # true/false
-axis_scale x_axis 0 100 50 10 # min, max, major, minor
-axis_scale y_axis -6 3 1# min, max, major, minor
-axis_scale sy_axis 0 10 1# secondary y-axis
-plot_concentration_vs x # distance plot
-start
10 graph_x dist
20 graph_y log10(TOT("Cl")), log10(TOT("Na")), log10(TOT("Ca"))
30 graph_y log10(MOL("NaX")), log10(MOL("CaX2")), log10(TOT("As")*1e6*75)
40 graph_sy -la("H+")
-end
ADVECTION 1. Questions
Describe the Cl- profile in the column at the end of the simulation.
Describe the pH profile in the column at the end of the simulation.
What is the pH at which arsenic appears to become a problem?
*
A2. Questions
1. Cl is a square wave, low concentrations in first 75 cells, high concentrations in last 25 cells.
2. pH ~7.5 in first cell, pH is > 9 for 50 cells, decreases to < 5.5 by cell 70, up to constant 5.6.
3. Arsenic > 10 ug/L when pH is above 8.5.
Choride is a square-wave front because only advection is simulated. The front has moved 5 cells because there have been 5 shifts.pH decreases from pH 9 to pH 6 from cell 2 to cell 6.Cell 3 has pH 8.5, but little arsenic. Cell 2 has pH 9 and 100 ug/L As. So greater than pH 8.5.Chart112345678910pHCell numberpH9.321759.218028.464787.319316.205825.34965.34965.34965.34965.3496SolutionsSeawaterSOLUTION_SPREAD-units ppmDescriptionNumberTemppHpeCaMgNaKAlkalinityClS(6)Feas HCO3Seawater8.228.45412.31291.810768399.1141.6821935327120.002Ok ground WaterSOLUTION_SPREAD-units mg/LDescriptionNumberTemppHO(0)CaMgNaKAlkalinityClS(6)N(5)N(-3)BaSrPas CaCO3as Nas NRainwater254.50.3840.0430.1410.0360.2361.30.2370.2080.0003City of Jones 13N-01W-34 CAB17.57.44.14221121.5196128.10.490.330.23SOLUTION_SPREAD-units mol/kgwDescriptionNumberTemppHpeCaMgNaClCSAsO2(g) -0.7chargeuMol/kgwbrine255.71340.46550.16095.4026.6420.003960.0047250.05SOLUTION_SPREAD-units mol/kgwDescriptionNumberTemppHpeCaMgNaClCSO2(g) -0.7charge20xRainwater254.640.1920.0360.1230.1340.0110.235CharlestonSOLUTION_SPREAD-units mg/LDescriptionNumberTemppHO(0)CaMgNaKAlkalinityClS(6)SiBSras CaCO3ug/lug/lRecovered water617.4610.312.63.5330122912807519Background1122.556.992126160041747180028040Treated injection water22227.8202.3182.43223337.6Florida, Flowpath IISOLUTION_SPREAD-units mg/LDescriptionNumberTemppHO(0)CaMgNaKAlkalinityClS(6)SiSrS(-2)as H2S1.1124.77.760388.140.8143.96.912130.08102.4431.57.45010052122.9176.11434021241.922.6627.27.4801147926517177.54121801915.32.6Potomac EstuarySOLUTION_SPREAD-units mmol/LDescriptionNumberTemppHO(0)CaMgNaKAlkalinityClS(6)FeS(-2)N(-3)DOCmeq/LV6, 1 cm1207.2304.725.32165.96.4257100.00910.3510V6, 5 cm5207.4504.422.21905.3242230.50.0053.42.2711V26D, 1 cm1156.9901.80.70.50.15.40.50.620.0050.36V26D, 3 cm3157.0602.40.80.60.28.30.50.040.481.47V28, 1 cm7.021.80.80.80.26.80.60.0330.7V28, 36 cm7.143.11.410.524.90.80.4317.8Cape CodSOLUTION_SPREAD-units umol/LDescriptionNumberTemppHO(0)CaMgNaKC(4)ClS(6)FeMnPBackground145.625029312001028140860.642.3343 6/18/966.4804832352202272125915932965719.4105Sierra SpringSOLUTION_SPREAD-units mmol/LDescriptionNumberTemppHO(0)CaMgNaKAlkalinityClS(6)SiEphemeral Spring6.20.0780.0290.1340.0280.3280.0140.010.273Perennial Spring6.80.260.0710.2590.040.8950.030.0250.41Norman, OKSOLUTION_SPREAD-units mg/LDescriptiontemppHO(0)CaMgNaKAlkalinityClS(6)BrSiFe(2)MnSrBaN(5)N(-3)DOCas HCO3as NO3as NH4MLSNPD -616.67.010.0416652.691.82.5626180.98113.60.79318.600.131.941.060.140.052.12.9MLS38-6ND6.780.1151423260614.426421026.60.17.53635.9019.300.909.877.123.4815.0158.7MadisonSOLUTION_SPREAD-units mmol/kgwDescriptiontemppHO(0)CaMgNaKC(4)ClS(6)S(-2)Fe(2)Carbon-13SO4-Sulfur-34H2S-Sulfur-34Carbon-14Recharge9.97.51.21.010.020.024.30.020.1600.001-79.7-52.3Mysse flowing well636.6111.284.5431.892.546.8717.8519.860.260.0004-2.316.3-22.10.8Tar CreekSOLUTION_SPREAD-units mg/LDescriptiontemppHpeCaMgNaKAlkalinityClSAlCdCuFePbMnZnAdmiralty16155.73.4490250896.52602832001.40.013000.045.3150SW site 81730311.1420110463.60821003.70.0020.008540.145.2100CarbonpHm_CO2m_HCO3-m_CO3-249.96E-044.47E-062.15E-1259.57E-044.28E-052.04E-1066.89E-043.11E-041.52E-0871.80E-048.20E-044.12E-0782.13E-059.74E-044.92E-0692.08E-069.50E-044.83E-05101.42E-076.57E-043.43E-04113.29E-091.54E-048.46E-04123.31E-111.61E-059.84E-04pHCm_CO2m_HCO3-m_CO3-266.34E-034.34E-032.00E-031.04E-0772.43E-034.34E-042.00E-031.04E-0682.03E-034.29E-051.98E-031.03E-0591.90E-033.90E-061.80E-039.43E-05101.41E-031.98E-079.18E-044.89E-04115.19E-041.77E-098.22E-054.37E-04Carbonm_CO2m_HCO3-m_CO3-2peRedoxCm_CO2m_HCO3-m_CO3-2UsefulMinData in mmmo/kgwSolutionFe(2)Fe(3)S(6)S(-2)PyriteGoethite10.740.2611.00E-64-929.721NA11.00E-64-92NA3NA111.00E-64NA10.340.740.261NANA9.750.840.16NA1.00E+00-289.561111.00E-68-9810.3SWMixUseful MineralsCarbonatesPhosphatesCO2(g)CO2HydroxyapatiteCa5(PO4)3OHCalciteCaCO3VivianiteFe3(PO4)2DolomiteCaMgCO3OxyhydroxidesSideriteFeCO3Fe(OH)3(a)Fe(OH)3RhodochrositeMnCO3GoethiteFeOOHSulfatesGibbsiteAl(OH)3GypsumCaSO4BirnessiteMnO2CelestiteSrSO4ManganiteMn(OH)3BariteBaSO4AluminosilicatesSulfidesSilica gelSiO2-2H2OFeS(a)FeSSilica glassSiO2-H2OMackinawiteFeSChalcedonySiO2KaoliniteAl2Si2O5(OH)RedoxEnvfrac_swCalcite_dis_mmolDolomite_dis_mmol0.00E+000.00E+000.00E+002.00E-01-4.74E-011.68E-014.00E-01-6.43E-012.54E-016.00E-01-5.98E-012.49E-018.00E-01-3.77E-011.62E-011.00E+000.00E+000.00E+00RedoxEnv000.20.20.40.40.60.60.80.811CALCITEDOLOMITEFRACTION OF SEAWATERMMOL DISSOLVED00-0.473520.1681-0.64250.25353-0.597830.24851-0.376520.1616500SO4ReducepHH2MethanicSulfidicPost-oxicOxic00.00E+003.30E+005.05E+002.03E+012.08E+011-1.00E+002.30E+003.93E+001.93E+011.98E+012-2.00E+001.30E+002.77E+001.83E+011.88E+013-3.00E+002.99E-011.56E+001.73E+011.78E+014-4.00E+00-7.01E-013.13E-011.63E+011.68E+015-5.00E+00-1.70E+00-9.36E-011.53E+011.58E+016-6.00E+00-2.72E+00-2.18E+001.43E+011.48E+017-7.00E+00-3.79E+00-3.39E+001.33E+011.38E+018-8.00E+00-4.91E+00-4.55E+001.23E+011.28E+019-9.00E+00-6.04E+00-5.68E+001.13E+011.18E+0110-1.00E+01-7.18E+00-6.80E+001.03E+011.08E+0111-1.10E+01-8.39E+00-7.93E+009.28E+009.78E+0012-1.20E+01-9.64E+00-9.05E+008.28E+008.78E+0013-1.30E+01-1.09E+01-1.01E+017.28E+007.78E+0014-1.40E+01-1.22E+01-1.12E+016.29E+006.79E+0000.00E+001-1.00E+002-2.00E+003-3.00E+004-4.00E+005-5.00E+006-6.00E+007-7.00E+008-8.00E+009-9.00E+0010-1.00E+0111-1.10E+0112-1.20E+0113-1.30E+0114-1.40E+0103.30E+0012.30E+0021.30E+0032.99E-014-7.01E-015-1.70E+006-2.72E+007-3.79E+008-4.91E+009-6.04E+0010-7.18E+0011-8.39E+0012-9.64E+0013-1.09E+0114-1.22E+0105.05E+0013.93E+0022.77E+0031.56E+0043.13E-015-9.36E-016-2.18E+007-3.39E+008-4.55E+009-5.68E+0010-6.80E+0011-7.93E+0012-9.05E+0013-1.01E+0114-1.12E+0102.03E+0111.93E+0121.83E+0131.73E+0141.63E+0151.53E+0161.43E+0171.33E+0181.23E+0191.13E+01101.03E+01119.28E+00128.28E+00137.28E+00146.29E+0002.08E+0111.98E+0121.88E+0131.78E+0141.68E+0151.58E+0161.48E+0171.38E+0181.28E+0191.18E+01101.08E+01119.78E+00128.78E+00137.78E+00146.79E+00SO4Reduce0000011111222223333344444555556666677777888889999910101010101111111111121212121213131313131414141414H2MethanicSulfidicPost-oxicOxicpHpe03.30135.05420.28520.785-12.2993.929419.2819.78-21.29882.774918.2818.78-30.298771.55817.2817.78-4-0.701450.3128416.2816.78-5-1.7036-0.9360815.2815.78-6-2.7214-2.180514.2814.78-7-3.7943-3.393813.2813.78-8-4.91-4.547312.2812.78-9-6.0365-5.676211.2811.78-10-7.182-6.801610.2810.78-11-8.3865-7.92689.289.78-12-9.6361-9.05018.288.78-13-10.911-10.1387.28057.7805-14-12.21-11.1556.28616.7861Sheet1reactionO(0)C(4)C(-4)Fe(3)Fe(2)S(6)S(-2)mackinawited_mackinawite04.05E-041.09E-030.00E+000.00E+000.00E+001.46E-020.00E+000.00E+000.00E+001.00E-041.65E-041.19E-030.00E+002.57E-084.45E-181.46E-020.00E+000.00E+000.00E+002.00E-040.00E+001.29E-032.42E-392.52E-085.09E-051.46E-029.39E-360.00E+000.00E+001.00E-020.00E+001.11E-025.97E-133.58E-082.02E-031.02E-022.31E-104.46E-034.46E-032.00E-020.00E+002.11E-021.75E-123.38E-083.63E-035.56E-031.93E-109.06E-039.06E-033.00E-020.00E+003.11E-021.16E-113.38E-085.52E-039.98E-041.60E-101.36E-021.36E-024.00E-020.00E+003.83E-022.72E-035.82E-081.44E-026.76E-133.41E-111.46E-021.46E-025.00E-020.00E+004.37E-027.34E-035.60E-081.86E-022.34E-132.89E-111.46E-021.46E-02Sheet1O(0)C(4)C(-4)Fe(3)Fe(2)S(6)S(-2)mackinawiteCH2O REACTED, IN MOLESMOLESSheet2SOLUTION_SPREAD-units mol/kgwDescriptionNumberTemppHpeCaMgNaClCSAsO2(g) -0.7chargeuMol/kgwbrine1255.71340.46550.16095.4026.6420.003960.0047250.05SOLUTION_SPREAD-units mol/kgwDescriptionNumberTemppHpeCaMgNaClCSO2(g) -0.7charge20xRainwater0254.640.1920.0360.1230.1340.0110.235solnpHClNaCaAsm_Hfo_wOH2+m_NaXm_CaX2m_MgX2Calcited_CalciteDolomited_Dolomite19.321750.000134010.0117530.0000131870.00000183220.00862530.767840.0791310.0369840.071892-0.00161551.5798-0.0004752529.218020.000134010.0158090.0000138920.000001220.00870080.837850.0552760.0258340.082082-0.000577121.584-0.0005064638.464780.000134010.0309990.0000385610.00000007380.0102840.850880.0508360.0237590.08441-0.00167771.586-0.001480447.319310.0001340.0896590.000285160.00000000230.01510.867620.0451090.0210830.08744-0.00375121.5887-0.003339256.205820.000133850.312830.00309930.00000000060.0275640.89150.0365750.0170940.091983-0.00801721.5927-0.007319265.34966.6425.4020.464280.000000050.0629290.935460.0219890.0102770.1-01.6075.34966.6425.4020.464280.000000050.0629290.935460.0219890.0102770.1-01.6085.34966.6425.4020.464280.000000050.0629290.935460.0219890.0102770.1-01.6095.34966.6425.4020.464280.000000050.0629290.935460.0219890.0102770.1-01.60105.34966.6425.4020.464280.000000050.0629290.935460.0219890.0102770.1-01.60solnpHClNaCaAsm_Hfo_wOH2+m_NaXm_CaX2m_MgX2Calcited_CalciteDolomited_DolomiteAs(ug/L)19.321751.34E-041.18E-021.32E-051.83E-068.63E-037.68E-017.91E-023.70E-027.19E-02-1.62E-031.58E+00-4.75E-041.37E+0229.218021.34E-041.58E-021.39E-051.22E-068.70E-038.38E-015.53E-022.58E-028.21E-02-5.77E-041.58E+00-5.06E-049.14E+0138.464781.34E-043.10E-023.86E-057.38E-081.03E-028.51E-015.08E-022.38E-028.44E-02-1.68E-031.59E+00-1.48E-035.53E+0047.319311.34E-048.97E-022.85E-042.26E-091.51E-028.68E-014.51E-022.11E-028.74E-02-3.75E-031.59E+00-3.34E-031.70E-0156.205821.34E-043.13E-013.10E-035.85E-102.76E-028.92E-013.66E-021.71E-029.20E-02-8.02E-031.59E+00-7.32E-034.38E-0265.34966.64E+005.40E+004.64E-015.00E-086.29E-029.35E-012.20E-021.03E-021.00E-01-7.03E-121.60E+003.85E-123.75E+0075.34966.64E+005.40E+004.64E-015.00E-086.29E-029.35E-012.20E-021.03E-021.00E-01-7.03E-121.60E+003.85E-123.75E+0085.34966.64E+005.40E+004.64E-015.00E-086.29E-029.35E-012.20E-021.03E-021.00E-01-7.03E-121.60E+003.85E-123.75E+0095.34966.64E+005.40E+004.64E-015.00E-086.29E-029.35E-012.20E-021.03E-021.00E-01-7.03E-121.60E+003.85E-123.75E+00105.34966.64E+005.40E+004.64E-015.00E-086.29E-029.35E-012.20E-021.03E-021.00E-01-7.03E-121.60E+003.85E-123.75E+00pHCell numberpHClCell numberCl, mol/kgwAs(ug/L)Cell numberAs, ug/LChart212345678910ClCell numberCl, mol/kgw0.000134010.000134010.000134010.0001340.000133856.6426.6426.6426.6426.642SolutionsSeawaterSOLUTION_SPREAD-units ppmDescriptionNumberTemppHpeCaMgNaKAlkalinityClS(6)Feas HCO3Seawater8.228.45412.31291.810768399.1141.6821935327120.002Ok ground WaterSOLUTION_SPREAD-units mg/LDescriptionNumberTemppHO(0)CaMgNaKAlkalinityClS(6)N(5)N(-3)BaSrPas CaCO3as Nas NRainwater254.50.3840.0430.1410.0360.2361.30.2370.2080.0003City of Jones 13N-01W-34 CAB17.57.44.14221121.5196128.10.490.330.23SOLUTION_SPREAD-units mol/kgwDescriptionNumberTemppHpeCaMgNaClCSAsO2(g) -0.7chargeuMol/kgwbrine255.71340.46550.16095.4026.6420.003960.0047250.05SOLUTION_SPREAD-units mol/kgwDescriptionNumberTemppHpeCaMgNaClCSO2(g) -0.7charge20xRainwater254.640.1920.0360.1230.1340.0110.235CharlestonSOLUTION_SPREAD-units mg/LDescriptionNumberTemppHO(0)CaMgNaKAlkalinityClS(6)SiBSras CaCO3ug/lug/lRecovered water617.4610.312.63.5330122912807519Background1122.556.992126160041747180028040Treated injection water22227.8202.3182.43223337.6Florida, Flowpath IISOLUTION_SPREAD-units mg/LDescriptionNumberTemppHO(0)CaMgNaKAlkalinityClS(6)SiSrS(-2)as H2S1.1124.77.760388.140.8143.96.912130.08102.4431.57.45010052122.9176.11434021241.922.6627.27.4801147926517177.54121801915.32.6Potomac EstuarySOLUTION_SPREAD-units mmol/LDescriptionNumberTemppHO(0)CaMgNaKAlkalinityClS(6)FeS(-2)N(-3)DOCmeq/LV6, 1 cm1207.2304.725.32165.96.4257100.00910.3510V6, 5 cm5207.4504.422.21905.3242230.50.0053.42.2711V26D, 1 cm1156.9901.80.70.50.15.40.50.620.0050.36V26D, 3 cm3157.0602.40.80.60.28.30.50.040.481.47V28, 1 cm7.021.80.80.80.26.80.60.0330.7V28, 36 cm7.143.11.410.524.90.80.4317.8Cape CodSOLUTION_SPREAD-units umol/LDescriptionNumberTemppHO(0)CaMgNaKC(4)ClS(6)FeMnPBackground145.625029312001028140860.642.3343 6/18/966.4804832352202272125915932965719.4105Sierra SpringSOLUTION_SPREAD-units mmol/LDescriptionNumberTemppHO(0)CaMgNaKAlkalinityClS(6)SiEphemeral Spring6.20.0780.0290.1340.0280.3280.0140.010.273Perennial Spring6.80.260.0710.2590.040.8950.030.0250.41Norman, OKSOLUTION_SPREAD-units mg/LDescriptiontemppHO(0)CaMgNaKAlkalinityClS(6)BrSiFe(2)MnSrBaN(5)N(-3)DOCas HCO3as NO3as NH4MLSNPD -616.67.010.0416652.691.82.5626180.98113.60.79318.600.131.941.060.140.052.12.9MLS38-6ND6.780.1151423260614.426421026.60.17.53635.9019.300.909.877.123.4815.0158.7MadisonSOLUTION_SPREAD-units mmol/kgwDescriptiontemppHO(0)CaMgNaKC(4)ClS(6)S(-2)Fe(2)Carbon-13SO4-Sulfur-34H2S-Sulfur-34Carbon-14Recharge9.97.51.21.010.020.024.30.020.1600.001-79.7-52.3Mysse flowing well636.6111.284.5431.892.546.8717.8519.860.260.0004-2.316.3-22.10.8Tar CreekSOLUTION_SPREAD-units mg/LDescriptiontemppHpeCaMgNaKAlkalinityClSAlCdCuFePbMnZnAdmiralty16155.73.4490250896.52602832001.40.013000.045.3150SW site 81730311.1420110463.60821003.70.0020.008540.145.2100CarbonpHm_CO2m_HCO3-m_CO3-249.96E-044.47E-062.15E-1259.57E-044.28E-052.04E-1066.89E-043.11E-041.52E-0871.80E-048.20E-044.12E-0782.13E-059.74E-044.92E-0692.08E-069.50E-044.83E-05101.42E-076.57E-043.43E-04113.29E-091.54E-048.46E-04123.31E-111.61E-059.84E-04pHCm_CO2m_HCO3-m_CO3-266.34E-034.34E-032.00E-031.04E-0772.43E-034.34E-042.00E-031.04E-0682.03E-034.29E-051.98E-031.03E-0591.90E-033.90E-061.80E-039.43E-05101.41E-031.98E-079.18E-044.89E-04115.19E-041.77E-098.22E-054.37E-04Carbonm_CO2m_HCO3-m_CO3-2peRedoxCm_CO2m_HCO3-m_CO3-2UsefulMinData in mmmo/kgwSolutionFe(2)Fe(3)S(6)S(-2)PyriteGoethite10.740.2611.00E-64-929.721NA11.00E-64-92NA3NA111.00E-64NA10.340.740.261NANA9.750.840.16NA1.00E+00-289.561111.00E-68-9810.3SWMixUseful MineralsCarbonatesPhosphatesCO2(g)CO2HydroxyapatiteCa5(PO4)3OHCalciteCaCO3VivianiteFe3(PO4)2DolomiteCaMgCO3OxyhydroxidesSideriteFeCO3Fe(OH)3(a)Fe(OH)3RhodochrositeMnCO3GoethiteFeOOHSulfatesGibbsiteAl(OH)3GypsumCaSO4BirnessiteMnO2CelestiteSrSO4ManganiteMn(OH)3BariteBaSO4AluminosilicatesSulfidesSilica gelSiO2-2H2OFeS(a)FeSSilica glassSiO2-H2OMackinawiteFeSChalcedonySiO2KaoliniteAl2Si2O5(OH)RedoxEnvfrac_swCalcite_dis_mmolDolomite_dis_mmol0.00E+000.00E+000.00E+002.00E-01-4.74E-011.68E-014.00E-01-6.43E-012.54E-016.00E-01-5.98E-012.49E-018.00E-01-3.77E-011.62E-011.00E+000.00E+000.00E+00RedoxEnv000.20.20.40.40.60.60.80.811CALCITEDOLOMITEFRACTION OF SEAWATERMMOL DISSOLVED00-0.473520.1681-0.64250.25353-0.597830.24851-0.376520.1616500SO4ReducepHH2MethanicSulfidicPost-oxicOxic00.00E+003.30E+005.05E+002.03E+012.08E+011-1.00E+002.30E+003.93E+001.93E+011.98E+012-2.00E+001.30E+002.77E+001.83E+011.88E+013-3.00E+002.99E-011.56E+001.73E+011.78E+014-4.00E+00-7.01E-013.13E-011.63E+011.68E+015-5.00E+00-1.70E+00-9.36E-011.53E+011.58E+016-6.00E+00-2.72E+00-2.18E+001.43E+011.48E+017-7.00E+00-3.79E+00-3.39E+001.33E+011.38E+018-8.00E+00-4.91E+00-4.55E+001.23E+011.28E+019-9.00E+00-6.04E+00-5.68E+001.13E+011.18E+0110-1.00E+01-7.18E+00-6.80E+001.03E+011.08E+0111-1.10E+01-8.39E+00-7.93E+009.28E+009.78E+0012-1.20E+01-9.64E+00-9.05E+008.28E+008.78E+0013-1.30E+01-1.09E+01-1.01E+017.28E+007.78E+0014-1.40E+01-1.22E+01-1.12E+016.29E+006.79E+0000.00E+001-1.00E+002-2.00E+003-3.00E+004-4.00E+005-5.00E+006-6.00E+007-7.00E+008-8.00E+009-9.00E+0010-1.00E+0111-1.10E+0112-1.20E+0113-1.30E+0114-1.40E+0103.30E+0012.30E+0021.30E+0032.99E-014-7.01E-015-1.70E+006-2.72E+007-3.79E+008-4.91E+009-6.04E+0010-7.18E+0011-8.39E+0012-9.64E+0013-1.09E+0114-1.22E+0105.05E+0013.93E+0022.77E+0031.56E+0043.13E-015-9.36E-016-2.18E+007-3.39E+008-4.55E+009-5.68E+0010-6.80E+0011-7.93E+0012-9.05E+0013-1.01E+0114-1.12E+0102.03E+0111.93E+0121.83E+0131.73E+0141.63E+0151.53E+0161.43E+0171.33E+0181.23E+0191.13E+01101.03E+01119.28E+00128.28E+00137.28E+00146.29E+0002.08E+0111.98E+0121.88E+0131.78E+0141.68E+0151.58E+0161.48E+0171.38E+0181.28E+0191.18E+01101.08E+01119.78E+00128.78E+00137.78E+00146.79E+00SO4Reduce0000011111222223333344444555556666677777888889999910101010101111111111121212121213131313131414141414H2MethanicSulfidicPost-oxicOxicpHpe03.30135.05420.28520.785-12.2993.929419.2819.78-21.29882.774918.2818.78-30.298771.55817.2817.78-4-0.701450.3128416.2816.78-5-1.7036-0.9360815.2815.78-6-2.7214-2.180514.2814.78-7-3.7943-3.393813.2813.78-8-4.91-4.547312.2812.78-9-6.0365-5.676211.2811.78-10-7.182-6.801610.2810.78-11-8.3865-7.92689.289.78-12-9.6361-9.05018.288.78-13-10.911-10.1387.28057.7805-14-12.21-11.1556.28616.7861Sheet1reactionO(0)C(4)C(-4)Fe(3)Fe(2)S(6)S(-2)mackinawited_mackinawite04.05E-041.09E-030.00E+000.00E+000.00E+001.46E-020.00E+000.00E+000.00E+001.00E-041.65E-041.19E-030.00E+002.57E-084.45E-181.46E-020.00E+000.00E+000.00E+002.00E-040.00E+001.29E-032.42E-392.52E-085.09E-051.46E-029.39E-360.00E+000.00E+001.00E-020.00E+001.11E-025.97E-133.58E-082.02E-031.02E-022.31E-104.46E-034.46E-032.00E-020.00E+002.11E-021.75E-123.38E-083.63E-035.56E-031.93E-109.06E-039.06E-033.00E-020.00E+003.11E-021.16E-113.38E-085.52E-039.98E-041.60E-101.36E-021.36E-024.00E-020.00E+003.83E-022.72E-035.82E-081.44E-026.76E-133.41E-111.46E-021.46E-025.00E-020.00E+004.37E-027.34E-035.60E-081.86E-022.34E-132.89E-111.46E-021.46E-02Sheet1O(0)C(4)C(-4)Fe(3)Fe(2)S(6)S(-2)mackinawiteCH2O REACTED, IN MOLESMOLESSheet2SOLUTION_SPREAD-units mol/kgwDescriptionNumberTemppHpeCaMgNaClCSAsO2(g) -0.7chargeuMol/kgwbrine1255.71340.46550.16095.4026.6420.003960.0047250.05SOLUTION_SPREAD-units mol/kgwDescriptionNumberTemppHpeCaMgNaClCSO2(g) -0.7charge20xRainwater0254.640.1920.0360.1230.1340.0110.235solnpHClNaCaAsm_Hfo_wOH2+m_NaXm_CaX2m_MgX2Calcited_CalciteDolomited_Dolomite19.321750.000134010.0117530.0000131870.00000183220.00862530.767840.0791310.0369840.071892-0.00161551.5798-0.0004752529.218020.000134010.0158090.0000138920.000001220.00870080.837850.0552760.0258340.082082-0.000577121.584-0.0005064638.464780.000134010.0309990.0000385610.00000007380.0102840.850880.0508360.0237590.08441-0.00167771.586-0.001480447.319310.0001340.0896590.000285160.00000000230.01510.867620.0451090.0210830.08744-0.00375121.5887-0.003339256.205820.000133850.312830.00309930.00000000060.0275640.89150.0365750.0170940.091983-0.00801721.5927-0.007319265.34966.6425.4020.464280.000000050.0629290.935460.0219890.0102770.1-01.6075.34966.6425.4020.464280.000000050.0629290.935460.0219890.0102770.1-01.6085.34966.6425.4020.464280.000000050.0629290.935460.0219890.0102770.1-01.6095.34966.6425.4020.464280.000000050.0629290.935460.0219890.0102770.1-01.60105.34966.6425.4020.464280.000000050.0629290.935460.0219890.0102770.1-01.60solnpHClNaCaAsm_Hfo_wOH2+m_NaXm_CaX2m_MgX2Calcited_CalciteDolomited_DolomiteAs(ug/L)19.321751.34E-041.18E-021.32E-051.83E-068.63E-037.68E-017.91E-023.70E-027.19E-02-1.62E-031.58E+00-4.75E-041.37E+0229.218021.34E-041.58E-021.39E-051.22E-068.70E-038.38E-015.53E-022.58E-028.21E-02-5.77E-041.58E+00-5.06E-049.14E+0138.464781.34E-043.10E-023.86E-057.38E-081.03E-028.51E-015.08E-022.38E-028.44E-02-1.68E-031.59E+00-1.48E-035.53E+0047.319311.34E-048.97E-022.85E-042.26E-091.51E-028.68E-014.51E-022.11E-028.74E-02-3.75E-031.59E+00-3.34E-031.70E-0156.205821.34E-043.13E-013.10E-035.85E-102.76E-028.92E-013.66E-021.71E-029.20E-02-8.02E-031.59E+00-7.32E-034.38E-0265.34966.64E+005.40E+004.64E-015.00E-086.29E-029.35E-012.20E-021.03E-021.00E-01-7.03E-121.60E+003.85E-123.75E+0075.34966.64E+005.40E+004.64E-015.00E-086.29E-029.35E-012.20E-021.03E-021.00E-01-7.03E-121.60E+003.85E-123.75E+0085.34966.64E+005.40E+004.64E-015.00E-086.29E-029.35E-012.20E-021.03E-021.00E-01-7.03E-121.60E+003.85E-123.75E+0095.34966.64E+005.40E+004.64E-015.00E-086.29E-029.35E-012.20E-021.03E-021.00E-01-7.03E-121.60E+003.85E-123.75E+00105.34966.64E+005.40E+004.64E-015.00E-086.29E-029.35E-012.20E-021.03E-021.00E-01-7.03E-121.60E+003.85E-123.75E+00pHCell numberpHClCell numberCl, mol/kgwAs(ug/L)Cell numberAs, ug/LChart312345678910As(ug/L)Cell numberAs, ug/L137.2791.4025.52620.169580.0438153.7463.7463.7463.7463.746SolutionsSeawaterSOLUTION_SPREAD-units ppmDescriptionNumberTemppHpeCaMgNaKAlkalinityClS(6)Feas HCO3Seawater8.228.45412.31291.810768399.1141.6821935327120.002Ok ground WaterSOLUTION_SPREAD-units mg/LDescriptionNumberTemppHO(0)CaMgNaKAlkalinityClS(6)N(5)N(-3)BaSrPas CaCO3as Nas NRainwater254.50.3840.0430.1410.0360.2361.30.2370.2080.0003City of Jones 13N-01W-34 CAB17.57.44.14221121.5196128.10.490.330.23SOLUTION_SPREAD-units mol/kgwDescriptionNumberTemppHpeCaMgNaClCSAsO2(g) -0.7chargeuMol/kgwbrine255.71340.46550.16095.4026.6420.003960.0047250.05SOLUTION_SPREAD-units mol/kgwDescriptionNumberTemppHpeCaMgNaClCSO2(g) -0.7charge20xRainwater254.640.1920.0360.1230.1340.0110.235CharlestonSOLUTION_SPREAD-units mg/LDescriptionNumberTemppHO(0)CaMgNaKAlkalinityClS(6)SiBSras CaCO3ug/lug/lRecovered water617.4610.312.63.5330122912807519Background1122.556.992126160041747180028040Treated injection water22227.8202.3182.43223337.6Florida, Flowpath IISOLUTION_SPREAD-units mg/LDescriptionNumberTemppHO(0)CaMgNaKAlkalinityClS(6)SiSrS(-2)as H2S1.1124.77.760388.140.8143.96.912130.08102.4431.57.45010052122.9176.11434021241.922.6627.27.4801147926517177.54121801915.32.6Potomac EstuarySOLUTION_SPREAD-units mmol/LDescriptionNumberTemppHO(0)CaMgNaKAlkalinityClS(6)FeS(-2)N(-3)DOCmeq/LV6, 1 cm1207.2304.725.32165.96.4257100.00910.3510V6, 5 cm5207.4504.422.21905.3242230.50.0053.42.2711V26D, 1 cm1156.9901.80.70.50.15.40.50.620.0050.36V26D, 3 cm3157.0602.40.80.60.28.30.50.040.481.47V28, 1 cm7.021.80.80.80.26.80.60.0330.7V28, 36 cm7.143.11.410.524.90.80.4317.8Cape CodSOLUTION_SPREAD-units umol/LDescriptionNumberTemppHO(0)CaMgNaKC(4)ClS(6)FeMnPBackground145.625029312001028140860.642.3343 6/18/966.4804832352202272125915932965719.4105Sierra SpringSOLUTION_SPREAD-units mmol/LDescriptionNumberTemppHO(0)CaMgNaKAlkalinityClS(6)SiEphemeral Spring6.20.0780.0290.1340.0280.3280.0140.010.273Perennial Spring6.80.260.0710.2590.040.8950.030.0250.41Norman, OKSOLUTION_SPREAD-units mg/LDescriptiontemppHO(0)CaMgNaKAlkalinityClS(6)BrSiFe(2)MnSrBaN(5)N(-3)DOCas HCO3as NO3as NH4MLSNPD -616.67.010.0416652.691.82.5626180.98113.60.79318.600.131.941.060.140.052.12.9MLS38-6ND6.780.1151423260614.426421026.60.17.53635.9019.300.909.877.123.4815.0158.7MadisonSOLUTION_SPREAD-units mmol/kgwDescriptiontemppHO(0)CaMgNaKC(4)ClS(6)S(-2)Fe(2)Carbon-13SO4-Sulfur-34H2S-Sulfur-34Carbon-14Recharge9.97.51.21.010.020.024.30.020.1600.001-79.7-52.3Mysse flowing well636.6111.284.5431.892.546.8717.8519.860.260.0004-2.316.3-22.10.8Tar CreekSOLUTION_SPREAD-units mg/LDescriptiontemppHpeCaMgNaKAlkalinityClSAlCdCuFePbMnZnAdmiralty16155.73.4490250896.52602832001.40.013000.045.3150SW site 81730311.1420110463.60821003.70.0020.008540.145.2100CarbonpHm_CO2m_HCO3-m_CO3-249.96E-044.47E-062.15E-1259.57E-044.28E-052.04E-1066.89E-043.11E-041.52E-0871.80E-048.20E-044.12E-0782.13E-059.74E-044.92E-0692.08E-069.50E-044.83E-05101.42E-076.57E-043.43E-04113.29E-091.54E-048.46E-04123.31E-111.61E-059.84E-04pHCm_CO2m_HCO3-m_CO3-266.34E-034.34E-032.00E-031.04E-0772.43E-034.34E-042.00E-031.04E-0682.03E-034.29E-051.98E-031.03E-0591.90E-033.90E-061.80E-039.43E-05101.41E-031.98E-079.18E-044.89E-04115.19E-041.77E-098.22E-054.37E-04Carbonm_CO2m_HCO3-m_CO3-2peRedoxCm_CO2m_HCO3-m_CO3-2UsefulMinData in mmmo/kgwSolutionFe(2)Fe(3)S(6)S(-2)PyriteGoethite10.740.2611.00E-64-929.721NA11.00E-64-92NA3NA111.00E-64NA10.340.740.261NANA9.750.840.16NA1.00E+00-289.561111.00E-68-9810.3SWMixUseful MineralsCarbonatesPhosphatesCO2(g)CO2HydroxyapatiteCa5(PO4)3OHCalciteCaCO3VivianiteFe3(PO4)2DolomiteCaMgCO3OxyhydroxidesSideriteFeCO3Fe(OH)3(a)Fe(OH)3RhodochrositeMnCO3GoethiteFeOOHSulfatesGibbsiteAl(OH)3GypsumCaSO4BirnessiteMnO2CelestiteSrSO4ManganiteMn(OH)3BariteBaSO4AluminosilicatesSulfidesSilica gelSiO2-2H2OFeS(a)FeSSilica glassSiO2-H2OMackinawiteFeSChalcedonySiO2KaoliniteAl2Si2O5(OH)RedoxEnvfrac_swCalcite_dis_mmolDolomite_dis_mmol0.00E+000.00E+000.00E+002.00E-01-4.74E-011.68E-014.00E-01-6.43E-012.54E-016.00E-01-5.98E-012.49E-018.00E-01-3.77E-011.62E-011.00E+000.00E+000.00E+00RedoxEnv000.20.20.40.40.60.60.80.811CALCITEDOLOMITEFRACTION OF SEAWATERMMOL DISSOLVED00-0.473520.1681-0.64250.25353-0.597830.24851-0.376520.1616500SO4ReducepHH2MethanicSulfidicPost-oxicOxic00.00E+003.30E+005.05E+002.03E+012.08E+011-1.00E+002.30E+003.93E+001.93E+011.98E+012-2.00E+001.30E+002.77E+001.83E+011.88E+013-3.00E+002.99E-011.56E+001.73E+011.78E+014-4.00E+00-7.01E-013.13E-011.63E+011.68E+015-5.00E+00-1.70E+00-9.36E-011.53E+011.58E+016-6.00E+00-2.72E+00-2.18E+001.43E+011.48E+017-7.00E+00-3.79E+00-3.39E+001.33E+011.38E+018-8.00E+00-4.91E+00-4.55E+001.23E+011.28E+019-9.00E+00-6.04E+00-5.68E+001.13E+011.18E+0110-1.00E+01-7.18E+00-6.80E+001.03E+011.08E+0111-1.10E+01-8.39E+00-7.93E+009.28E+009.78E+0012-1.20E+01-9.64E+00-9.05E+008.28E+008.78E+0013-1.30E+01-1.09E+01-1.01E+017.28E+007.78E+0014-1.40E+01-1.22E+01-1.12E+016.29E+006.79E+0000.00E+001-1.00E+002-2.00E+003-3.00E+004-4.00E+005-5.00E+006-6.00E+007-7.00E+008-8.00E+009-9.00E+0010-1.00E+0111-1.10E+0112-1.20E+0113-1.30E+0114-1.40E+0103.30E+0012.30E+0021.30E+0032.99E-014-7.01E-015-1.70E+006-2.72E+007-3.79E+008-4.91E+009-6.04E+0010-7.18E+0011-8.39E+0012-9.64E+0013-1.09E+0114-1.22E+0105.05E+0013.93E+0022.77E+0031.56E+0043.13E-015-9.36E-016-2.18E+007-3.39E+008-4.55E+009-5.68E+0010-6.80E+0011-7.93E+0012-9.05E+0013-1.01E+0114-1.12E+0102.03E+0111.93E+0121.83E+0131.73E+0141.63E+0151.53E+0161.43E+0171.33E+0181.23E+0191.13E+01101.03E+01119.28E+00128.28E+00137.28E+00146.29E+0002.08E+0111.98E+0121.88E+0131.78E+0141.68E+0151.58E+0161.48E+0171.38E+0181.28E+0191.18E+01101.08E+01119.78E+00128.78E+00137.78E+00146.79E+00SO4Reduce0000011111222223333344444555556666677777888889999910101010101111111111121212121213131313131414141414H2MethanicSulfidicPost-oxicOxicpHpe03.30135.05420.28520.785-12.2993.929419.2819.78-21.29882.774918.2818.78-30.298771.55817.2817.78-4-0.701450.3128416.2816.78-5-1.7036-0.9360815.2815.78-6-2.7214-2.180514.2814.78-7-3.7943-3.393813.2813.78-8-4.91-4.547312.2812.78-9-6.0365-5.676211.2811.78-10-7.182-6.801610.2810.78-11-8.3865-7.92689.289.78-12-9.6361-9.05018.288.78-13-10.911-10.1387.28057.7805-14-12.21-11.1556.28616.7861Sheet1reactionO(0)C(4)C(-4)Fe(3)Fe(2)S(6)S(-2)mackinawited_mackinawite04.05E-041.09E-030.00E+000.00E+000.00E+001.46E-020.00E+000.00E+000.00E+001.00E-041.65E-041.19E-030.00E+002.57E-084.45E-181.46E-020.00E+000.00E+000.00E+002.00E-040.00E+001.29E-032.42E-392.52E-085.09E-051.46E-029.39E-360.00E+000.00E+001.00E-020.00E+001.11E-025.97E-133.58E-082.02E-031.02E-022.31E-104.46E-034.46E-032.00E-020.00E+002.11E-021.75E-123.38E-083.63E-035.56E-031.93E-109.06E-039.06E-033.00E-020.00E+003.11E-021.16E-113.38E-085.52E-039.98E-041.60E-101.36E-021.36E-024.00E-020.00E+003.83E-022.72E-035.82E-081.44E-026.76E-133.41E-111.46E-021.46E-025.00E-020.00E+004.37E-027.34E-035.60E-081.86E-022.34E-132.89E-111.46E-021.46E-02Sheet1O(0)C(4)C(-4)Fe(3)Fe(2)S(6)S(-2)mackinawiteCH2O REACTED, IN MOLESMOLESSheet2SOLUTION_SPREAD-units mol/kgwDescriptionNumberTemppHpeCaMgNaClCSAsO2(g) -0.7chargeuMol/kgwbrine1255.71340.46550.16095.4026.6420.003960.0047250.05SOLUTION_SPREAD-units mol/kgwDescriptionNumberTemppHpeCaMgNaClCSO2(g) -0.7charge20xRainwater0254.640.1920.0360.1230.1340.0110.235solnpHClNaCaAsm_Hfo_wOH2+m_NaXm_CaX2m_MgX2Calcited_CalciteDolomited_Dolomite19.321750.000134010.0117530.0000131870.00000183220.00862530.767840.0791310.0369840.071892-0.00161551.5798-0.0004752529.218020.000134010.0158090.0000138920.000001220.00870080.837850.0552760.0258340.082082-0.000577121.584-0.0005064638.464780.000134010.0309990.0000385610.00000007380.0102840.850880.0508360.0237590.08441-0.00167771.586-0.001480447.319310.0001340.0896590.000285160.00000000230.01510.867620.0451090.0210830.08744-0.00375121.5887-0.003339256.205820.000133850.312830.00309930.00000000060.0275640.89150.0365750.0170940.091983-0.00801721.5927-0.007319265.34966.6425.4020.464280.000000050.0629290.935460.0219890.0102770.1-01.6075.34966.6425.4020.464280.000000050.0629290.935460.0219890.0102770.1-01.6085.34966.6425.4020.464280.000000050.0629290.935460.0219890.0102770.1-01.6095.34966.6425.4020.464280.000000050.0629290.935460.0219890.0102770.1-01.60105.34966.6425.4020.464280.000000050.0629290.935460.0219890.0102770.1-01.60solnpHClNaCaAsm_Hfo_wOH2+m_NaXm_CaX2m_MgX2Calcited_CalciteDolomited_DolomiteAs(ug/L)19.321751.34E-041.18E-021.32E-051.83E-068.63E-037.68E-017.91E-023.70E-027.19E-02-1.62E-031.58E+00-4.75E-041.37E+0229.218021.34E-041.58E-021.39E-051.22E-068.70E-038.38E-015.53E-022.58E-028.21E-02-5.77E-041.58E+00-5.06E-049.14E+0138.464781.34E-043.10E-023.86E-057.38E-081.03E-028.51E-015.08E-022.38E-028.44E-02-1.68E-031.59E+00-1.48E-035.53E+0047.319311.34E-048.97E-022.85E-042.26E-091.51E-028.68E-014.51E-022.11E-028.74E-02-3.75E-031.59E+00-3.34E-031.70E-0156.205821.34E-043.13E-013.10E-035.85E-102.76E-028.92E-013.66E-021.71E-029.20E-02-8.02E-031.59E+00-7.32E-034.38E-0265.34966.64E+005.40E+004.64E-015.00E-086.29E-029.35E-012.20E-021.03E-021.00E-01-7.03E-121.60E+003.85E-123.75E+0075.34966.64E+005.40E+004.64E-015.00E-086.29E-029.35E-012.20E-021.03E-021.00E-01-7.03E-121.60E+003.85E-123.75E+0085.34966.64E+005.40E+004.64E-015.00E-086.29E-029.35E-012.20E-021.03E-021.00E-01-7.03E-121.60E+003.85E-123.75E+0095.34966.64E+005.40E+004.64E-015.00E-086.29E-029.35E-012.20E-021.03E-021.00E-01-7.03E-121.60E+003.85E-123.75E+00105.34966.64E+005.40E+004.64E-015.00E-086.29E-029.35E-012.20E-021.03E-021.00E-01-7.03E-121.60E+003.85E-123.75E+00pHCell numberpHClCell numberCl, mol/kgwAs(ug/L)Cell numberAs, ug/LADVECTION 1. Answers
Ca, Mg exchange for NaCalcite, dolomite dissolvepH > 9As > 100 ug/L*
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For Windows
PHREEQCPP
ADVECTION 1. Answers
1. Cl is a square wave, low concentrations in first 75 cells, high concentrations in last 25 cells.
2. pH ~7.5 in first cell, pH is > 9 for 50 cells, decreases to < 5.5 by cell 70, up to constant 5.6.
3. Arsenic > 10 ug/L when pH is above 8.5.
TRANSPORT
Cell lengthsVelocity=length/time step!
DispersivitiesTRANSPORT
Boundary conditionsFlow directionDiffusion coefficientHeatTRANSPORT
Stagnant cells/dual porosity-One stagnant cell
-Multiple stagnant cells
TRANSPORTCharge-Balanced Diffusion
TRANSPORT
-multi_d true 1e-9 0.3 0.05 1.0
SOLUTION_SPECIES
H+ = H+
log_k 0.0
-gamma 9.0 0.0
-dw 9.31e-9
Multicomponent diffusiontrueDefault tracer diffusion coefficient1e-9 m2/sPorosity0.3Minimum porosity0.05(Diffusion stops when the porosity reaches the porosity limit)
Exponent of porosity (n) 1.0.(Effective diffusion coefficientDe = Dw * porosity^n)
-dw is tracer diffusion coefficient in SOLUTION_SPECIESR
x
c
v
x
c
D
t
c
+
+
=
2
2
SOLUTION_SPREAD
-units mol/kgw
Description NumberTemp pH pe Ca Mg Na Cl C S As
O2(g) -0.7 charge uMol/kgw
brine1255.71340.46550.16095.4026.6420.003960.0047250.05
SOLUTION_SPREAD
-units mmol/kgw
Description NumberTemp pH pe Ca Mg Na Cl C S
O2(g) -0.7 charge
20xRainwater0254.640.1920.0360.1230.1340.0110.235
1.00E-06
1.00E-05
1.00E-04
1.00E-03
1.00E-02
1.00E-01
1.00E+00
1.00E+01
020406080100120
Cl
Na
Ca
m_NaX
m_CaX2
As(ug/L)
0.00E+00
1.00E+02
2.00E+02
3.00E+02
4.00E+02
5.00E+02
6.00E+02
020406080100120
As(ug/L)
5
6
7
8
9
10
0246810
Cell number
pH
pH
0
1
2
3
4
5
6
7
0246810
Cell number
Cl, mol/kgw
Cl
0
50
100
150
0246810
Cell number
As, ug/L
As(ug/L)